MOLARIS-XG includes powerful programs POLARIS and ENZYMIX in a unique package with an extremely improved interface and maximum robustness. MOLARIS incorporates the methodologies of the old packages ENZYMIX and POLARIS and also the more recent advances developed in our group:
ENZYMIX is a macromolecular simulation program designed to study the functions of proteins ranging from ligand binding to free energy profiles of enzymatic reactions using the Empirical Valence Bond (EVB) approach and the Free Energy Perturbation (FEP) method.
POLARIS is a fast converging computational software based on the Protein Dipoles-Langevin Dipoles (PDLD) approach, it is used for the calculation of free energies and electrostactic properties of molecules and macromolecules in solution through the evaluation of the permanent dipoles, induce dipoles, charges, dispersion contributions and hydrophobicity.
:: MORE INFORMATION
Y.Y. Sham, Z.T. Chu, H. Tao and A. Warshel,
Examining Methods for Calculations of Binding Free Energies: LRA, LIE, PDLD-LRA and PDLD/S-LRA Calculations of Ligands Binding to an HIV Protease,
PROTEINS: Structure, Function, Genetics, 2000, 39, 393-407.